proxyozone cycloreversion, GS, N-Ar, p-CN, Def2-TZVPP, => 3H2O solvation on O,N iso, G = -836.805644

DOI: 10.14469/hpc/11311 Metadata

Created: 2022-10-08 14:41

Last modified: 2022-10-08 19:08

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-13-2-7-3-9-5-4-4.gjf 1KB chemical/x-gaussian-input Gaussian input file
checkpoint-13-2-7-3-9-5-4-4.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint-13-2.fchk 20MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/11269 Nitroaryls- A less-toxic alternative to ozonolysis: modelling the final step to form carbonyls.

Subject Keywords

KeywordValue
Gibbs_Energy -836.805644
inchi InChI=1S/C9H8N2O2.3H2O/c10-7-8-1-3-9(4-2-8)11-12-5-6-13-11;;;/h1-4H,5-6H2;3*1H2
inchi InChI=1S/C9H14N2O5/c10-7-8-1-3-9(4-2-8)11-15(18-12)5-6-16(11)20-14-19-13-17-11/h1-4,12,14H,5-6H2
inchi InChI=1S/C9H8N2O2.3H2O/c10-7-8-1-3-9(4-2-8)11-12-5-6-13-11;;;/h1-4H,5-6H2;3*1H2
inchikey NAAOVHSPEUYXPZ-UHFFFAOYSA-N
inchikey MZHKRDFARHQORL-UHFFFAOYSA-N

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